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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-338.054259
Energy at 298.15K 
HF Energy-337.427246
Nuclear repulsion energy224.098996
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3374 3374 0.35      
2 A1 1951 1951 466.15      
3 A1 1659 1659 0.08      
4 A1 1199 1199 52.72      
5 A1 1080 1080 95.02      
6 A1 850 850 29.90      
7 A1 738 738 5.87      
8 A2 845 845 0.00      
9 A2 551 551 0.00      
10 B1 772 772 7.01      
11 B1 723 723 105.31      
12 B1 227 227 4.03      
13 B2 3344 3344 5.24      
14 B2 1375 1375 4.98      
15 B2 1046 1046 77.86      
16 B2 1014 1014 73.64      
17 B2 889 889 0.09      
18 B2 525 525 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11080.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11080.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/3-21G*
ABC
0.29990 0.13269 0.09199

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.816
O2 0.000 0.000 2.016
O3 0.000 1.139 -0.019
O4 0.000 -1.139 -0.019
C5 0.000 0.668 -1.369
C6 0.000 -0.668 -1.369
H7 0.000 1.407 -2.148
H8 0.000 -1.407 -2.148

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19951.41261.41262.28482.28483.28103.2810
O21.19952.33202.33203.44983.44984.39484.3948
O31.41262.33202.27821.42942.25552.14553.3186
O41.41262.33202.27822.25551.42943.31862.1455
C52.28483.44981.42942.25551.33621.07372.2164
C62.28483.44982.25551.42941.33622.21641.0737
H73.28104.39482.14553.31861.07372.21642.8137
H83.28104.39483.31862.14552.21641.07372.8137

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.014 C1 O4 C6 107.014
O2 C1 O3 126.255 O2 C1 O4 126.255
O3 C1 O4 107.490 O3 C5 C6 109.240
O3 C5 H7 117.281 O4 C6 C5 109.240
O4 C6 H8 117.281 C5 C6 H8 133.479
C6 C5 H7 133.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability